#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/10/2201023.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2201023_Fobs loop_ _publ_author_name 'N\"ather, Christian' 'Kr\"uger, Oliver' 'Wille, Uta' _publ_section_title ; cis-[4a]-cisoid-[4a,4b]-cis-[4b]-1,3,6,8,8a,8b-Hexamethylperhydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetraone ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o409 _journal_page_last o410 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 81.743 _cell_angle_beta 75.761 _cell_angle_gamma 84.015 _cell_length_a 7.0365 _cell_length_b 8.0400 _cell_length_c 13.0172 _exptl_crystal_F_000 328.00 _reflns_d_resolution_high 0.7557 _[local]_cod_data_source_file bt6121Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C14 H20 N4 O4 bei 170 K in P-1 (UTA3 mU=mU IV)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 71.64 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 6.22 5.36 0.51 o 2 0 0 2335.06 2203.07 13.79 o 3 0 0 885.44 941.40 6.05 o 4 0 0 30.95 28.22 0.50 o 5 0 0 2.06 2.04 0.35 o 6 0 0 15.30 17.02 0.97 o 7 0 0 47.14 50.67 1.20 o 8 0 0 0.06 -0.39 0.39 o -8 1 0 29.54 29.24 2.06 o -7 1 0 19.84 21.69 0.48 o -6 1 0 41.30 39.44 1.46 o -5 1 0 139.26 145.65 6.37 o -4 1 0 39.99 37.00 0.98 o -3 1 0 256.42 261.41 6.89 o -2 1 0 274.03 235.58 3.32 o -1 1 0 163.62 127.03 2.02 o 0 1 0 2779.69 2414.49 26.15 o 1 1 0 2995.04 3020.06 101.26 o 2 1 0 2958.58 2803.00 35.62 o 3 1 0 1.73 0.06 0.40 o 4 1 0 63.80 59.41 1.13 o 5 1 0 176.09 199.51 0.93 o 6 1 0 20.17 19.22 0.93 o 7 1 0 110.87 108.48 2.47 o 8 1 0 132.18 125.54 9.46 o 9 1 0 0.10 2.43 0.91 o -8 2 0 16.12 18.71 0.51 o -7 2 0 21.55 23.66 1.07 o -6 2 0 10.31 10.48 1.05 o -5 2 0 409.29 397.54 22.79 o -4 2 0 10.60 15.14 2.13 o -3 2 0 153.96 141.86 1.67 o -2 2 0 322.82 336.27 10.24 o -1 2 0 843.03 776.48 18.00 o 0 2 0 195.34 145.26 1.29 o 1 2 0 992.55 886.48 29.18 o 2 2 0 17.92 13.12 0.43 o 3 2 0 20.55 19.67 1.93 o 4 2 0 0.35 1.45 0.71 o 5 2 0 103.79 101.50 3.08 o 6 2 0 78.67 80.59 4.26 o 7 2 0 17.90 20.13 0.70 o 8 2 0 91.66 81.73 7.29 o -8 3 0 0.30 -0.12 0.48 o -7 3 0 39.76 44.55 0.85 o -6 3 0 7.73 9.47 0.42 o -5 3 0 39.76 36.98 2.41 o -4 3 0 23.08 21.76 0.79 o -3 3 0 168.61 181.50 2.36 o -2 3 0 215.23 244.19 1.18 o -1 3 0 2042.74 2582.80 116.78 o 0 3 0 9.55 10.24 0.50 o 1 3 0 1257.71 1260.24 68.17 o 2 3 0 4.81 3.11 0.29 o 3 3 0 156.67 130.42 1.88 o 4 3 0 0.76 0.99 0.32 o 5 3 0 13.61 16.49 0.85 o 6 3 0 6.55 4.77 0.37 o 7 3 0 31.60 31.44 1.50 o 8 3 0 33.34 36.49 1.12 o -8 4 0 0.26 -0.04 0.60 o -7 4 0 13.80 15.16 1.43 o -6 4 0 7.54 6.86 0.40 o -5 4 0 1.51 1.85 0.51 o -4 4 0 0.35 0.55 0.31 o -3 4 0 0.40 1.05 0.32 o -2 4 0 874.20 973.18 20.78 o -1 4 0 2.32 1.33 0.29 o 0 4 0 124.59 116.87 3.87 o 1 4 0 405.56 471.58 33.17 o 2 4 0 434.57 394.74 8.08 o 3 4 0 480.38 479.78 1.79 o 4 4 0 241.17 239.08 1.68 o 5 4 0 9.53 8.80 0.32 o 6 4 0 299.09 321.03 16.93 o 7 4 0 10.20 11.76 0.70 o 8 4 0 9.20 9.02 0.65 o -7 5 0 166.17 174.62 8.29 o -6 5 0 154.04 146.12 0.86 o -5 5 0 8.58 7.11 0.83 o -4 5 0 214.40 197.72 5.96 o -3 5 0 1.88 2.13 0.40 o -2 5 0 16.57 16.60 1.00 o -1 5 0 0.02 0.17 0.33 o 0 5 0 113.48 115.46 0.90 o 1 5 0 339.73 342.60 23.04 o 2 5 0 568.76 547.19 21.60 o 3 5 0 19.82 20.25 0.41 o 4 5 0 50.36 59.77 1.37 o 5 5 0 6.51 7.78 0.49 o 6 5 0 135.18 143.36 4.49 o 7 5 0 139.50 149.37 8.21 o 8 5 0 14.36 11.76 0.70 o -7 6 0 163.40 121.48 1.51 o -6 6 0 66.92 67.86 3.28 o -5 6 0 118.16 134.47 4.31 o -4 6 0 494.20 482.92 6.03 o -3 6 0 0.45 0.37 0.33 o -2 6 0 1.40 1.17 0.49 o -1 6 0 9.17 9.43 0.37 o 0 6 0 26.20 26.10 0.52 o 1 6 0 64.17 64.26 0.63 o 2 6 0 7.13 7.32 0.45 o 3 6 0 35.40 35.72 0.85 o 4 6 0 138.81 140.77 1.51 o 5 6 0 18.58 17.60 0.76 o 6 6 0 71.40 75.29 2.12 o 7 6 0 7.72 7.66 0.41 o -6 7 0 0.92 1.39 0.87 o -5 7 0 1.08 1.38 0.37 o -4 7 0 3.58 2.46 0.61 o -3 7 0 99.42 88.11 0.71 o -2 7 0 98.45 100.76 1.13 o -1 7 0 4.11 4.41 0.34 o 0 7 0 222.65 228.05 8.20 o 1 7 0 0.14 0.89 0.33 o 2 7 0 42.57 38.71 2.62 o 3 7 0 1.37 1.23 0.59 o 4 7 0 44.38 47.07 0.56 o 5 7 0 62.50 61.74 0.67 o 6 7 0 77.11 78.14 1.96 o 7 7 0 5.86 4.07 0.85 o -5 8 0 56.46 53.58 2.78 o -4 8 0 1.36 2.10 0.47 o -3 8 0 128.21 138.92 7.40 o -2 8 0 0.59 0.00 0.45 o -1 8 0 7.19 7.07 0.34 o 0 8 0 46.96 43.06 2.10 o 1 8 0 8.80 10.52 1.04 o 2 8 0 166.39 174.84 10.07 o 3 8 0 9.48 6.16 0.75 o 4 8 0 14.05 12.59 0.81 o 5 8 0 13.77 10.67 0.77 o 6 8 0 21.53 16.50 1.39 o -4 9 0 143.98 109.39 5.67 o -3 9 0 2.51 3.57 0.60 o -2 9 0 52.15 58.93 1.86 o -1 9 0 7.98 6.77 0.50 o 0 9 0 1.76 2.03 0.43 o 1 9 0 72.08 77.01 2.25 o 2 9 0 1.60 2.55 0.52 o 3 9 0 2.02 1.15 0.76 o 4 9 0 0.10 0.76 0.66 o 5 9 0 148.72 122.70 1.32 o -2 10 0 80.14 73.15 1.32 o -1 10 0 6.08 7.49 1.18 o 0 10 0 0.04 -0.32 0.61 o 1 10 0 0.04 0.32 0.63 o 2 10 0 21.16 23.84 0.62 o 3 10 0 18.37 15.42 0.75 o -3 -10 1 1.14 0.90 0.59 o -2 -10 1 11.00 11.08 0.68 o -1 -10 1 6.47 6.49 1.74 o 0 -10 1 0.03 -0.44 0.44 o 1 -10 1 65.72 60.88 1.07 o 2 -10 1 3.50 1.54 0.64 o -4 -9 1 2.62 3.00 0.67 o -3 -9 1 26.40 27.09 0.87 o -2 -9 1 186.55 191.50 2.81 o -1 -9 1 42.92 42.64 0.65 o 0 -9 1 175.55 172.29 3.74 o 1 -9 1 5.72 5.87 0.77 o 2 -9 1 20.91 26.59 2.01 o 3 -9 1 25.38 23.36 0.68 o 4 -9 1 0.24 0.48 0.45 o -6 -8 1 6.20 5.12 0.57 o -5 -8 1 88.92 87.94 12.17 o -4 -8 1 6.01 8.12 0.76 o -3 -8 1 53.36 56.58 0.93 o -2 -8 1 89.47 81.14 0.66 o -1 -8 1 0.01 0.54 0.46 o 0 -8 1 112.82 119.90 6.00 o 1 -8 1 6.12 7.80 0.48 o 2 -8 1 12.87 12.41 1.10 o 3 -8 1 37.39 41.22 1.31 o 4 -8 1 0.01 0.47 0.82 o 5 -8 1 22.11 20.16 0.70 o -6 -7 1 31.29 32.54 1.05 o -5 -7 1 16.33 17.77 0.57 o -4 -7 1 21.44 22.91 0.67 o -3 -7 1 0.21 0.27 0.41 o -2 -7 1 6.47 6.31 1.10 o -1 -7 1 321.61 325.45 1.11 o 0 -7 1 1749.41 1822.81 22.44 o 1 -7 1 4.79 5.72 0.46 o 2 -7 1 3.55 2.32 0.47 o 3 -7 1 7.28 7.87 0.35 o 4 -7 1 4.94 5.17 0.48 o 5 -7 1 28.60 23.90 1.24 o 6 -7 1 10.54 10.79 0.56 o -7 -6 1 10.56 9.12 0.53 o -6 -6 1 1.75 2.12 0.40 o -5 -6 1 2.18 2.84 0.91 o -4 -6 1 74.95 77.46 0.64 o -3 -6 1 0.40 0.50 0.31 o -2 -6 1 145.42 134.44 0.78 o -1 -6 1 283.04 301.16 13.31 o 0 -6 1 329.51 315.58 4.33 o 1 -6 1 13.59 16.91 1.11 o 2 -6 1 21.62 21.95 0.92 o 3 -6 1 58.10 50.98 0.61 o 4 -6 1 1.44 1.38 0.39 o 5 -6 1 2.24 2.93 0.80 o 6 -6 1 20.03 20.76 1.14 o 7 -6 1 44.46 34.98 1.73 o -8 -5 1 4.37 3.48 1.22 o -7 -5 1 13.13 13.72 0.82 o -6 -5 1 56.22 62.95 2.05 o -5 -5 1 81.37 82.27 1.67 o -4 -5 1 19.94 24.61 1.11 o -3 -5 1 36.98 39.50 1.24 o -2 -5 1 205.31 224.57 13.96 o -1 -5 1 41.30 42.97 0.53 o 0 -5 1 14.68 15.22 0.79 o 1 -5 1 1.42 3.04 0.57 o 2 -5 1 16.19 16.42 0.41 o 3 -5 1 14.26 12.86 0.79 o 4 -5 1 46.58 40.62 1.46 o 5 -5 1 83.72 96.46 0.69 o 6 -5 1 81.56 90.78 0.74 o 7 -5 1 0.05 0.48 0.49 o -8 -4 1 34.85 37.41 4.40 o -7 -4 1 11.06 11.16 1.38 o -6 -4 1 0.81 1.39 0.37 o -5 -4 1 69.22 74.03 2.23 o -4 -4 1 25.20 29.96 1.02 o -3 -4 1 22.39 26.00 0.43 o -2 -4 1 1645.43 1704.99 3.79 o -1 -4 1 637.13 679.25 55.75 o 0 -4 1 1940.12 2248.52 150.93 o 1 -4 1 442.16 538.48 26.51 o 2 -4 1 363.12 376.65 9.30 o 3 -4 1 74.95 77.75 2.84 o 4 -4 1 26.93 26.52 0.53 o 5 -4 1 85.20 85.90 0.98 o 6 -4 1 9.80 12.89 1.14 o 7 -4 1 12.78 11.73 0.40 o 8 -4 1 23.15 20.30 4.00 o -8 -3 1 6.96 6.00 1.14 o -7 -3 1 103.37 115.17 3.16 o -6 -3 1 150.22 150.06 8.95 o -5 -3 1 85.83 91.04 0.72 o -4 -3 1 0.85 0.62 0.60 o -3 -3 1 7.41 6.82 0.34 o -2 -3 1 514.60 514.94 7.38 o -1 -3 1 1455.63 1460.15 56.64 o 0 -3 1 1200.57 1264.81 21.15 o 1 -3 1 390.90 360.42 7.39 o 2 -3 1 938.85 1014.34 15.37 o 3 -3 1 597.01 634.56 17.44 o 4 -3 1 28.94 22.78 0.55 o 5 -3 1 118.49 125.18 2.05 o 6 -3 1 78.87 83.25 3.10 o 7 -3 1 0.01 -0.17 0.49 o 8 -3 1 14.51 15.15 1.54 o -8 -2 1 55.44 55.50 2.73 o -7 -2 1 129.77 136.00 0.85 o -6 -2 1 37.52 43.92 1.00 o -5 -2 1 1.50 1.05 0.42 o -4 -2 1 198.29 172.11 4.00 o -3 -2 1 39.63 39.89 1.36 o -2 -2 1 109.48 91.68 2.27 o -1 -2 1 135.21 97.11 2.93 o 0 -2 1 1020.94 961.32 22.50 o 1 -2 1 40.25 35.06 0.80 o 2 -2 1 958.96 962.83 18.46 o 3 -2 1 313.40 325.12 7.43 o 4 -2 1 95.33 97.75 5.31 o 5 -2 1 11.54 12.11 0.69 o 6 -2 1 525.31 583.51 16.29 o 7 -2 1 39.87 40.07 2.64 o 8 -2 1 11.61 10.24 0.53 o -8 -1 1 0.08 0.29 0.57 o -7 -1 1 0.05 -0.35 0.35 o -6 -1 1 59.79 65.07 0.67 o -5 -1 1 0.87 2.65 0.43 o -4 -1 1 304.70 337.55 9.62 o -3 -1 1 42.46 46.73 1.51 o -2 -1 1 9.31 6.98 0.72 o -1 -1 1 66.14 43.18 0.85 o 0 -1 1 2021.45 1673.93 34.77 o 1 -1 1 218.74 188.18 1.55 o 2 -1 1 256.58 234.20 5.71 o 3 -1 1 167.98 167.02 1.43 o 4 -1 1 267.17 265.57 2.83 o 5 -1 1 62.99 55.83 0.92 o 6 -1 1 162.44 160.57 7.30 o 7 -1 1 6.46 7.18 0.41 o 8 -1 1 1.95 1.04 0.46 o -8 0 1 0.25 0.76 0.54 o -7 0 1 45.71 41.94 0.77 o -6 0 1 151.81 164.87 2.48 o -5 0 1 134.64 139.57 2.61 o -4 0 1 79.11 81.20 5.13 o -3 0 1 1302.56 1435.18 24.04 o -2 0 1 1142.77 1118.67 28.52 o 1 0 1 841.74 615.05 9.54 o 3 0 1 1399.09 1500.48 30.17 o 4 0 1 445.36 431.47 3.98 o 5 0 1 1253.60 1364.01 33.33 o 6 0 1 1.00 0.89 0.38 o 7 0 1 12.05 13.22 0.44 o 8 0 1 13.85 12.21 0.85 o 9 0 1 0.02 -0.68 0.68 o -8 1 1 3.30 3.47 0.49 o -7 1 1 64.27 67.87 0.68 o -6 1 1 392.51 431.78 6.18 o -5 1 1 5.04 4.24 0.41 o -4 1 1 7.08 10.41 1.02 o -3 1 1 90.23 104.11 6.85 o -2 1 1 99.87 95.47 0.96 o -1 1 1 452.12 399.94 9.07 o 1 1 1 0.00 0.34 0.40 o 2 1 1 3516.50 3751.37 507.98 o 3 1 1 403.10 370.43 1.51 o 4 1 1 312.28 322.00 3.41 o 5 1 1 252.88 297.15 4.95 o 6 1 1 110.62 121.30 2.84 o 7 1 1 40.20 44.04 0.60 o 8 1 1 40.42 41.82 5.24 o 9 1 1 0.02 -0.42 0.52 o -8 2 1 1.85 2.10 0.58 o -7 2 1 153.10 151.21 2.95 o -6 2 1 261.84 284.81 8.28 o -5 2 1 1262.07 1334.98 7.70 o -4 2 1 22.30 27.34 1.41 o -3 2 1 0.78 -0.28 0.42 o -2 2 1 466.68 458.42 10.57 o -1 2 1 0.38 0.07 0.34 o 0 2 1 387.77 359.35 11.20 o 1 2 1 22.17 19.40 0.58 o 2 2 1 920.76 849.74 8.78 o 3 2 1 2.36 2.63 0.70 o 4 2 1 406.26 382.90 14.59 o 5 2 1 43.96 51.19 1.11 o 6 2 1 27.61 29.46 0.80 o 7 2 1 66.15 62.84 6.55 o 8 2 1 31.16 30.70 5.30 o 9 2 1 25.33 19.67 0.72 o -8 3 1 39.38 39.33 5.48 o -7 3 1 1.71 0.91 0.46 o -6 3 1 148.50 154.57 8.26 o -5 3 1 507.59 519.61 9.26 o -4 3 1 384.38 396.89 15.23 o -3 3 1 1.79 0.69 0.39 o -2 3 1 239.87 242.94 4.83 o -1 3 1 236.10 217.20 6.33 o 0 3 1 1.65 1.58 0.44 o 1 3 1 26.05 20.90 0.52 o 2 3 1 11.54 9.51 0.44 o 3 3 1 339.10 304.92 3.03 o 4 3 1 244.37 212.52 13.92 o 5 3 1 117.54 116.77 1.36 o 6 3 1 171.62 154.08 7.74 o 7 3 1 3.09 2.87 0.41 o 8 3 1 36.86 35.70 1.54 o -7 4 1 43.26 52.47 0.75 o -6 4 1 9.82 10.54 0.56 o -5 4 1 0.71 0.94 0.47 o -4 4 1 2.49 1.20 0.41 o -3 4 1 51.83 44.18 0.53 o -2 4 1 28.66 23.12 0.50 o -1 4 1 168.55 151.58 0.93 o 0 4 1 46.55 63.47 2.97 o 1 4 1 315.10 328.36 13.54 o 2 4 1 176.71 173.40 8.28 o 3 4 1 6.31 5.83 0.48 o 4 4 1 226.23 228.13 7.25 o 5 4 1 38.93 37.89 1.15 o 6 4 1 8.58 7.80 1.24 o 7 4 1 81.74 83.72 2.18 o 8 4 1 45.43 41.94 2.08 o -7 5 1 11.55 9.13 0.54 o -6 5 1 52.09 59.08 0.82 o -5 5 1 25.17 23.05 0.76 o -4 5 1 511.23 544.65 30.89 o -3 5 1 82.83 87.85 2.10 o -2 5 1 136.56 126.60 3.52 o -1 5 1 7.38 7.61 0.32 o 0 5 1 174.77 169.57 6.91 o 1 5 1 41.86 53.54 8.98 o 2 5 1 113.10 119.53 0.76 o 3 5 1 228.45 237.23 3.01 o 4 5 1 95.49 97.44 2.21 o 5 5 1 5.75 5.58 0.55 o 6 5 1 654.25 717.75 21.63 o 7 5 1 112.05 116.18 5.05 o 8 5 1 23.34 21.93 1.61 o -6 6 1 5.17 3.77 0.61 o -5 6 1 261.42 274.33 4.04 o -4 6 1 39.55 48.34 0.62 o -3 6 1 260.92 294.24 10.20 o -2 6 1 822.17 821.50 65.45 o -1 6 1 90.56 77.72 2.06 o 0 6 1 2.84 2.10 0.43 o 1 6 1 206.48 217.28 2.15 o 2 6 1 196.71 207.84 11.64 o 3 6 1 2.93 1.70 0.45 o 4 6 1 0.93 0.64 0.30 o 5 6 1 23.45 20.16 0.43 o 6 6 1 27.70 28.73 1.07 o 7 6 1 72.06 73.78 4.12 o -6 7 1 6.44 4.14 0.53 o -5 7 1 2.38 3.20 0.58 o -4 7 1 21.89 19.21 0.42 o -3 7 1 36.93 32.94 0.51 o -2 7 1 26.13 25.54 2.02 o -1 7 1 0.10 0.38 0.37 o 0 7 1 45.66 46.87 1.89 o 1 7 1 190.35 195.74 1.67 o 2 7 1 212.02 217.63 0.98 o 3 7 1 31.35 31.33 0.60 o 4 7 1 13.64 19.09 0.38 o 5 7 1 39.13 39.11 0.85 o 6 7 1 5.89 7.86 1.16 o 7 7 1 0.40 0.18 0.42 o -5 8 1 4.08 4.52 0.61 o -4 8 1 3.87 5.16 0.49 o -3 8 1 36.52 33.10 1.15 o -2 8 1 27.78 28.96 3.05 o -1 8 1 8.85 9.73 0.46 o 0 8 1 27.12 29.16 1.35 o 1 8 1 36.40 37.53 1.06 o 2 8 1 21.29 22.32 1.86 o 3 8 1 80.70 80.55 1.02 o 4 8 1 62.82 61.28 0.96 o 5 8 1 31.85 28.41 0.62 o 6 8 1 0.16 0.47 0.68 o -4 9 1 2.19 1.31 0.51 o -3 9 1 16.27 18.55 0.61 o -2 9 1 0.12 1.02 0.44 o -1 9 1 63.76 67.74 4.12 o 0 9 1 7.68 8.03 1.39 o 1 9 1 3.35 3.66 0.48 o 2 9 1 29.05 28.89 1.18 o 3 9 1 5.02 6.58 0.75 o 4 9 1 123.86 114.27 1.09 o 5 9 1 22.17 18.89 1.03 o -2 10 1 3.32 5.08 0.65 o -1 10 1 163.96 183.38 16.36 o 0 10 1 68.91 76.41 4.25 o 1 10 1 31.69 36.16 1.69 o 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